Information card for entry 4023511

Structure parameters

• Formula: C39 H36 N2 S2
• Calculated formula: C39 H36 N2 S2
• SMILES: s1c2c3CCCc3c1C(c1[nH]c(C(=c3sc(=C(c4[nH]c(C2(C)C)cc4)c2ccccc2)cc3)c2ccccc2)cc1)(C)C
• Title of publication: Synthesis of Thiophene-Containing Hybrid Calixphyrins of the 5,10-Porphodimethene Type
• Authors of publication: Yoshihiro Matano; Tooru Miyajima; Noriaki Ochi; Yoshihide Nakao; Shigeyoshi Sakaki; Hiroshi Imahori
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5139 - 5142
• a: 16.836 ± 0.007 Å
• b: 9.804 ± 0.004 Å
• c: 18.711 ± 0.007 Å
• α: 90°
• β: 98.518 ± 0.005°
• γ: 90°
• Cell volume: 3055 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No